CID 6451047

S-1360

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
C1=CC(=CC=C1CC2=CC=C(O2)C(=O)/C=C(/C3=NC=NN3)\O)F
InChI
InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-
InChIKey
HFHDGHOGHWXXDT-ZSOIEALJSA-N
Compound name
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

40
Patents

313.08627 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.093546 167.9
[M+Na]+ 336.075488 176.4
[M-H]- 312.078994 171.8
[M+NH4]+ 331.120093 178.7
[M+K]+ 352.049428 171.8
[M+H-H2O]+ 296.083530 158.2
[M+HCOO]- 358.084471 186.0
[M+CH3COO]- 372.100121 178.4
[M+Na-2H]- 334.060936 168.1
[M]+ 313.08572142 168.0
[M]- 313.08681858 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe